REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n13_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLHAYFKLPN TVSLVAGSSE GETPLNAFDG ALLNAGIGNV NLIRIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.334 177.300 0.057 0.000 1.155 7 P CA 0.000 63.128 63.100 0.046 0.000 0.800 7 P CB 0.000 31.737 31.700 0.061 0.000 0.726 8 L N -0.341 120.926 121.223 0.073 0.000 2.492 8 L HA 0.077 4.415 4.340 -0.004 0.000 0.223 8 L C 0.923 177.873 176.870 0.133 0.000 1.132 8 L CA 0.701 55.590 54.840 0.081 0.000 0.850 8 L CB -0.188 41.914 42.059 0.072 0.000 0.966 8 L HN 0.453 nan 8.230 nan 0.000 0.454 9 H N 0.663 119.759 119.070 0.044 0.000 2.991 9 H HA 0.392 4.946 4.556 -0.003 0.000 0.304 9 H C -0.584 174.798 175.328 0.090 0.000 1.040 9 H CA -0.732 55.352 56.048 0.060 0.000 1.410 9 H CB 1.367 31.164 29.762 0.059 0.000 1.529 9 H HN 0.048 nan 8.280 nan 0.000 0.509 10 A N 4.859 127.595 122.820 -0.141 0.000 2.580 10 A HA -0.067 4.250 4.320 -0.004 0.000 0.244 10 A C -0.799 176.816 177.584 0.051 0.000 1.045 10 A CA 0.334 52.349 52.037 -0.036 0.000 0.761 10 A CB -0.512 18.448 19.000 -0.068 0.000 0.962 10 A HN 0.659 nan 8.150 nan 0.000 0.512 11 Y N 3.846 124.164 120.300 0.029 0.000 2.335 11 Y HA 0.473 5.022 4.550 -0.001 0.000 0.339 11 Y C -0.307 175.645 175.900 0.085 0.000 0.987 11 Y CA -1.529 56.620 58.100 0.081 0.000 1.140 11 Y CB 0.554 39.051 38.460 0.062 0.000 1.173 11 Y HN 0.641 nan 8.280 nan 0.000 0.486 12 F N 7.879 127.550 119.950 -0.465 0.000 2.529 12 F HA 0.341 4.865 4.527 -0.005 0.000 0.365 12 F C -0.714 174.691 175.800 -0.659 0.000 1.102 12 F CA -0.261 57.485 58.000 -0.423 0.000 1.271 12 F CB 0.194 39.018 39.000 -0.293 0.000 1.120 12 F HN 0.596 nan 8.300 nan 0.000 0.579 13 K N 5.181 124.830 120.400 -1.252 0.000 2.551 13 K HA 0.595 4.913 4.320 -0.004 0.000 0.269 13 K C -2.132 173.964 176.600 -0.841 0.000 0.949 13 K CA -1.136 54.555 56.287 -0.993 0.000 0.849 13 K CB 1.524 33.816 32.500 -0.347 0.000 1.411 13 K HN 0.479 nan 8.250 nan 0.000 0.432 14 L N 1.456 122.346 121.223 -0.555 0.000 2.439 14 L HA 0.439 4.777 4.340 -0.004 0.000 0.259 14 L C -2.153 174.624 176.870 -0.156 0.000 1.129 14 L CA -1.765 52.904 54.840 -0.285 0.000 0.803 14 L CB -0.215 41.740 42.059 -0.173 0.000 1.161 14 L HN 0.602 nan 8.230 nan 0.000 0.462 15 P HA 0.092 nan 4.420 nan 0.000 0.265 15 P C -0.585 176.691 177.300 -0.041 0.000 1.193 15 P CA 0.214 63.285 63.100 -0.048 0.000 0.765 15 P CB 0.332 32.017 31.700 -0.024 0.000 0.823 16 N N -0.861 117.821 118.700 -0.029 0.000 2.177 16 N HA 0.079 4.817 4.740 -0.004 0.000 0.218 16 N C -0.574 174.929 175.510 -0.012 0.000 1.182 16 N CA -0.294 52.744 53.050 -0.020 0.000 0.882 16 N CB 0.061 38.539 38.487 -0.015 0.000 1.052 16 N HN 0.356 nan 8.380 nan 0.000 0.519 17 T N -2.516 112.031 114.554 -0.011 0.000 2.900 17 T HA 0.728 5.076 4.350 -0.004 0.000 0.295 17 T C -1.043 173.654 174.700 -0.006 0.000 1.044 17 T CA -0.767 61.329 62.100 -0.007 0.000 0.995 17 T CB 1.999 70.863 68.868 -0.006 0.000 1.072 17 T HN -0.155 nan 8.240 nan 0.000 0.473 18 V N 2.007 121.918 119.914 -0.005 0.000 2.686 18 V HA 0.704 4.821 4.120 -0.004 0.000 0.306 18 V C -0.512 175.580 176.094 -0.004 0.000 1.065 18 V CA -0.732 61.566 62.300 -0.003 0.000 0.894 18 V CB 2.230 34.052 31.823 -0.002 0.000 1.004 18 V HN 1.130 nan 8.190 nan 0.000 0.424 19 S N 5.288 120.986 115.700 -0.004 0.000 2.561 19 S HA 0.676 5.144 4.470 -0.004 0.000 0.303 19 S C -0.676 173.921 174.600 -0.006 0.000 1.110 19 S CA -0.575 57.622 58.200 -0.005 0.000 1.034 19 S CB 1.415 64.611 63.200 -0.007 0.000 1.010 19 S HN 0.534 nan 8.310 nan 0.000 0.482 20 L N 3.856 125.075 121.223 -0.006 0.000 2.276 20 L HA 0.694 5.032 4.340 -0.004 0.000 0.286 20 L C -0.109 176.755 176.870 -0.011 0.000 1.061 20 L CA -0.710 54.126 54.840 -0.007 0.000 0.807 20 L CB 0.845 42.901 42.059 -0.005 0.000 1.177 20 L HN 0.491 nan 8.230 nan 0.000 0.429 21 V N 0.565 120.470 119.914 -0.015 0.000 3.078 21 V HA 1.048 5.166 4.120 -0.004 0.000 0.311 21 V C -0.596 175.483 176.094 -0.026 0.000 1.138 21 V CA -0.608 61.679 62.300 -0.022 0.000 1.007 21 V CB 1.885 33.692 31.823 -0.028 0.000 1.045 21 V HN 0.871 nan 8.190 nan 0.000 0.432 22 A N 0.662 123.464 122.820 -0.030 0.000 2.604 22 A HA 1.062 5.380 4.320 -0.004 0.000 0.295 22 A C -0.247 177.312 177.584 -0.041 0.000 1.067 22 A CA -0.074 51.943 52.037 -0.033 0.000 0.683 22 A CB 1.523 20.510 19.000 -0.021 0.000 1.281 22 A HN 2.543 nan 8.150 nan 0.000 0.407 23 G N -0.559 108.211 108.800 -0.049 0.000 2.576 23 G HA2 0.808 4.766 3.960 -0.004 0.000 0.290 23 G HA3 0.808 4.766 3.960 -0.004 0.000 0.290 23 G C -0.777 174.094 174.900 -0.049 0.000 1.442 23 G CA 0.381 45.451 45.100 -0.050 0.000 0.792 23 G HN 2.132 nan 8.290 nan 0.000 0.491 24 S N -1.611 114.065 115.700 -0.040 0.000 2.607 24 S HA 0.913 5.381 4.470 -0.004 0.000 0.273 24 S C -0.775 173.810 174.600 -0.026 0.000 1.148 24 S CA -0.024 58.159 58.200 -0.029 0.000 0.833 24 S CB 1.878 65.070 63.200 -0.013 0.000 1.130 24 S HN 2.135 nan 8.310 nan 0.000 0.470 25 S N 0.004 115.696 115.700 -0.014 0.000 2.586 25 S HA 0.429 4.897 4.470 -0.004 0.000 0.277 25 S C -1.915 172.689 174.600 0.006 0.000 1.131 25 S CA -0.604 57.591 58.200 -0.008 0.000 0.848 25 S CB 1.413 64.603 63.200 -0.017 0.000 1.091 25 S HN 0.748 nan 8.310 nan 0.000 0.453 26 E N 0.628 120.832 120.200 0.007 0.000 2.312 26 E HA 0.673 5.020 4.350 -0.004 0.000 0.259 26 E C 0.277 176.887 176.600 0.017 0.000 1.122 26 E CA -0.242 56.166 56.400 0.013 0.000 0.922 26 E CB 1.481 31.186 29.700 0.009 0.000 1.109 26 E HN 0.868 nan 8.360 nan 0.000 0.442 27 G N 0.138 108.950 108.800 0.022 0.000 2.673 27 G HA2 0.169 4.127 3.960 -0.004 0.000 0.292 27 G HA3 0.169 4.127 3.960 -0.004 0.000 0.292 27 G C -0.026 174.888 174.900 0.022 0.000 1.450 27 G CA -0.500 44.615 45.100 0.025 0.000 0.837 27 G HN 0.379 nan 8.290 nan 0.000 0.505 28 E N -0.837 119.375 120.200 0.020 0.000 2.274 28 E HA 0.027 4.374 4.350 -0.004 0.000 0.194 28 E C 1.165 177.776 176.600 0.017 0.000 0.996 28 E CA 1.376 57.786 56.400 0.016 0.000 0.840 28 E CB 0.238 29.946 29.700 0.014 0.000 0.772 28 E HN 0.615 nan 8.360 nan 0.000 0.491 29 T N -3.934 110.634 114.554 0.023 0.000 2.864 29 T HA 0.249 4.597 4.350 -0.004 0.000 0.299 29 T C -2.556 172.164 174.700 0.033 0.000 1.166 29 T CA -1.938 60.175 62.100 0.022 0.000 1.007 29 T CB 1.995 70.874 68.868 0.018 0.000 1.219 29 T HN -0.375 nan 8.240 nan 0.000 0.506 30 P HA -0.051 nan 4.420 nan 0.000 0.216 30 P C 1.617 178.957 177.300 0.066 0.000 1.153 30 P CA 0.432 63.554 63.100 0.037 0.000 0.858 30 P CB 0.029 31.733 31.700 0.006 0.000 0.789 31 L N -0.560 120.688 121.223 0.043 0.000 2.093 31 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 31 L C 1.782 178.731 176.870 0.132 0.000 1.085 31 L CA 1.847 56.730 54.840 0.071 0.000 0.755 31 L CB -1.261 40.812 42.059 0.024 0.000 0.904 31 L HN -0.060 nan 8.230 nan 0.000 0.435 32 N N -0.419 118.332 118.700 0.085 0.000 2.270 32 N HA -0.079 4.659 4.740 -0.004 0.000 0.181 32 N C 1.772 177.330 175.510 0.079 0.000 1.016 32 N CA 1.261 54.355 53.050 0.073 0.000 0.870 32 N CB -0.097 38.416 38.487 0.044 0.000 0.979 32 N HN 0.447 nan 8.380 nan 0.000 0.431 33 A N 0.689 123.562 122.820 0.089 0.000 1.898 33 A HA -0.105 4.213 4.320 -0.004 0.000 0.216 33 A C 2.048 179.696 177.584 0.107 0.000 1.181 33 A CA 0.747 52.832 52.037 0.079 0.000 0.620 33 A CB -0.843 18.202 19.000 0.075 0.000 0.819 33 A HN 0.268 nan 8.150 nan 0.000 0.442 34 F N 1.150 121.100 119.950 0.000 0.000 2.102 34 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 34 F C 1.903 177.703 175.800 0.001 0.000 1.105 34 F CA 2.117 60.117 58.000 0.001 0.000 1.239 34 F CB -0.274 38.726 39.000 0.001 0.000 0.991 34 F HN 0.341 nan 8.300 nan 0.000 0.474 35 D N -0.184 120.289 120.400 0.122 0.000 2.123 35 D HA -0.137 4.501 4.640 -0.004 0.000 0.196 35 D C 2.460 178.724 176.300 -0.060 0.000 0.992 35 D CA 1.661 55.672 54.000 0.017 0.000 0.833 35 D CB -0.873 39.973 40.800 0.077 0.000 0.954 35 D HN 0.348 nan 8.370 nan 0.000 0.455 36 G N -0.038 108.746 108.800 -0.028 0.000 2.422 36 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.218 36 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.218 36 G C 1.701 176.555 174.900 -0.076 0.000 1.146 36 G CA 1.153 46.230 45.100 -0.038 0.000 0.769 36 G HN 0.437 nan 8.290 nan 0.000 0.547 37 A N 0.315 123.065 122.820 -0.117 0.000 1.898 37 A HA 0.129 4.446 4.320 -0.004 0.000 0.216 37 A C 2.333 179.799 177.584 -0.196 0.000 1.181 37 A CA 1.287 53.236 52.037 -0.147 0.000 0.620 37 A CB -0.360 18.539 19.000 -0.169 0.000 0.819 37 A HN 0.284 nan 8.150 nan 0.000 0.442 38 L N -0.410 120.636 121.223 -0.295 0.000 2.083 38 L HA -0.116 4.222 4.340 -0.004 0.000 0.209 38 L C 2.468 179.255 176.870 -0.139 0.000 1.083 38 L CA 1.328 56.013 54.840 -0.258 0.000 0.752 38 L CB -0.675 41.196 42.059 -0.314 0.000 0.899 38 L HN 0.358 nan 8.230 nan 0.000 0.433 39 L N -0.781 120.378 121.223 -0.107 0.000 2.046 39 L HA -0.247 4.091 4.340 -0.004 0.000 0.208 39 L C 2.398 179.234 176.870 -0.056 0.000 1.077 39 L CA 1.549 56.350 54.840 -0.064 0.000 0.747 39 L CB -0.612 41.420 42.059 -0.045 0.000 0.896 39 L HN 0.471 nan 8.230 nan 0.000 0.432 40 N N 0.186 118.849 118.700 -0.061 0.000 2.223 40 N HA -0.166 4.572 4.740 -0.004 0.000 0.185 40 N C 1.692 177.172 175.510 -0.050 0.000 1.016 40 N CA 1.127 54.148 53.050 -0.048 0.000 0.863 40 N CB 0.168 38.627 38.487 -0.047 0.000 0.983 40 N HN 0.324 nan 8.380 nan 0.000 0.429 41 A N -0.059 122.721 122.820 -0.067 0.000 2.167 41 A HA 0.251 4.569 4.320 -0.004 0.000 0.214 41 A C 1.502 179.057 177.584 -0.049 0.000 1.151 41 A CA 1.118 53.119 52.037 -0.060 0.000 0.735 41 A CB -0.327 18.624 19.000 -0.081 0.000 0.802 41 A HN 0.472 nan 8.150 nan 0.000 0.467 42 G N -0.587 108.184 108.800 -0.048 0.000 2.157 42 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.239 42 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.239 42 G C 0.450 175.328 174.900 -0.036 0.000 0.982 42 G CA 0.281 45.360 45.100 -0.036 0.000 0.650 42 G HN 1.303 nan 8.290 nan 0.000 0.527 43 I N -2.762 117.779 120.570 -0.048 0.000 3.326 43 I HA 0.598 4.766 4.170 -0.004 0.000 0.336 43 I C 1.334 177.422 176.117 -0.049 0.000 1.543 43 I CA 0.108 61.383 61.300 -0.042 0.000 1.013 43 I CB 0.303 38.279 38.000 -0.041 0.000 1.468 43 I HN 0.015 nan 8.210 nan 0.000 0.515 44 G N 1.472 110.242 108.800 -0.050 0.000 2.572 44 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.216 44 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.216 44 G C 0.826 175.714 174.900 -0.019 0.000 1.133 44 G CA 0.212 45.284 45.100 -0.047 0.000 0.791 44 G HN 0.412 nan 8.290 nan 0.000 0.538 45 N N 0.275 118.968 118.700 -0.013 0.000 2.273 45 N HA 0.175 4.912 4.740 -0.004 0.000 0.231 45 N C -0.032 175.480 175.510 0.002 0.000 1.134 45 N CA 0.045 53.093 53.050 -0.003 0.000 0.856 45 N CB 1.447 39.932 38.487 -0.003 0.000 1.068 45 N HN 0.303 nan 8.380 nan 0.000 0.510 46 V N -2.550 117.366 119.914 0.003 0.000 3.074 46 V HA 0.566 4.684 4.120 -0.004 0.000 0.314 46 V C -0.261 175.844 176.094 0.019 0.000 1.117 46 V CA -1.182 61.123 62.300 0.009 0.000 1.014 46 V CB 2.226 34.051 31.823 0.005 0.000 1.057 46 V HN -0.106 nan 8.190 nan 0.000 0.438 47 N N 2.344 121.058 118.700 0.023 0.000 2.414 47 N HA 0.464 5.201 4.740 -0.004 0.000 0.256 47 N C -0.756 174.776 175.510 0.036 0.000 1.029 47 N CA -0.153 52.917 53.050 0.033 0.000 0.948 47 N CB 1.436 39.940 38.487 0.027 0.000 1.102 47 N HN 0.650 nan 8.380 nan 0.000 0.496 48 L N 3.333 124.588 121.223 0.054 0.000 2.319 48 L HA 0.352 4.690 4.340 -0.004 0.000 0.280 48 L C 0.239 177.140 176.870 0.053 0.000 1.099 48 L CA -0.409 54.465 54.840 0.057 0.000 0.828 48 L CB 0.800 42.911 42.059 0.086 0.000 1.150 48 L HN 0.256 nan 8.230 nan 0.000 0.442 49 I N 4.410 125.004 120.570 0.040 0.000 2.347 49 I HA 0.239 4.407 4.170 -0.004 0.000 0.283 49 I C 0.513 176.651 176.117 0.034 0.000 1.058 49 I CA -0.310 61.010 61.300 0.033 0.000 1.202 49 I CB 0.840 38.855 38.000 0.026 0.000 1.386 49 I HN 0.657 nan 8.210 nan 0.000 0.475 50 R N 6.971 127.494 120.500 0.038 0.000 2.484 50 R HA 0.229 4.567 4.340 -0.004 0.000 0.293 50 R C -0.097 176.219 176.300 0.027 0.000 1.023 50 R CA -0.031 56.092 56.100 0.038 0.000 1.037 50 R CB 0.431 30.754 30.300 0.039 0.000 0.951 50 R HN 0.652 nan 8.270 nan 0.000 0.418 51 I N 1.363 121.949 120.570 0.026 0.000 2.488 51 I HA 0.482 4.650 4.170 -0.004 0.000 0.299 51 I C -0.236 175.892 176.117 0.019 0.000 0.984 51 I CA -0.664 60.648 61.300 0.021 0.000 1.250 51 I CB 2.028 40.040 38.000 0.020 0.000 1.389 51 I HN 0.615 nan 8.210 nan 0.000 0.488 52 S N 0.000 115.709 115.700 0.015 0.000 2.498 52 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 52 S CA 0.000 58.208 58.200 0.013 0.000 1.107 52 S CB 0.000 63.206 63.200 0.010 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517